CHEBI:168245 - (-)-Epigallocatechin 3'-glucuronide

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This entity has been annotated by a third party. If you would like more information added to this entry, please contact ChEBI via email or GitHub.
ChEBI Name (-)-Epigallocatechin 3'-glucuronide
ChEBI ID CHEBI:168245
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
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Formula C21H22O13
Net Charge 0
Average Mass 482.394
Monoisotopic Mass 482.10604
InChI InChI=1S/C21H22O13/c22-7-3-9(23)8-5-11(25)18(32-12(8)4-7)6-1-10(24)14(26)13(2-6)33-21-17(29)15(27)16(28)19(34-21)20(30)31/h1-4,11,15-19,21-29H,5H2,(H,30,31)/t11-,15+,16+,17-,18-,19+,21-/m1/s1
InChIKey CQDATFYRGVZXLF-ZVHNUXTDSA-N
SMILES O1[C@@H](OC2=CC([C@H]3OC=4C(C[C@H]3O)=C(O)C=C(O)C4)=CC(O)=C2O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1C(O)=O
Metabolite of Species Details
Malus domestica (NCBI:txid3750) Found in exocarp (BTO:0000733). of strain Malus x domestica Borkh. cv. Ruixue See: MetaboLights Study
ChEBI Ontology
Outgoing (-)-Epigallocatechin 3'-glucuronide (CHEBI:168245) is a β-D-glucosiduronic acid (CHEBI:15341)
(-)-Epigallocatechin 3'-glucuronide (CHEBI:168245) is a flavonoids (CHEBI:72544)
IUPAC Name
(2S,3S,4S,5R,6S)-6-[2,3-dihydroxy-5-[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
Manual Xrefs Databases
30777581 ChemSpider
HMDB0041638 HMDB
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Registry Number Type Source
569670-41-3 CAS Registry Number ChemIDplus